MMsINC Database Search


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MMsINC code: MMs00009977

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

O(C)c1cc(ccc1O)CC

InChI:

InChI=1/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2271 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -2.06245	SlogP: 1.96317	Reactive groups: 0

Topological Properties
Globularity: 0.0836796	Sterimol/B1: 2.07234	Sterimol/B2: 3.29754	Sterimol/B3: 3.37587
Sterimol/B4: 5.55323	Sterimol/L: 10.2486

Surface and Volume Properties
Accessible surface: 362.522	Positive charged surface: 258.845	Negative charged surface: 103.677	Volume: 159.875
Hydrophobic surface: 280.957	Hydrophilic surface: 81.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.